主题💳：Fast Algorithms for FCI Excited States

时间：11月26日 13:00-14:30

地点⬅️：腾讯会议（会议号：794-932-223）

主持人🐥🔹：邵文婷 副教授

报告人简介👩‍🦯：

李颖洲，复旦大学数学科学杏悦青年研究员。2012年于复旦大学取得学士学位👮🏿，2017年于美国斯坦福大学取得计算数学博士学位，2017年至2020年在美国杜克大学数学系担任科研助理教授。设计核方法快速计算，分析CNN万有逼近，提出求解高频波方程的深度神经网络结构与学习算法🧑🏿‍🌾；设计椭圆方程的算法🍼，实现上万核集群高效并行；开发量子算法，在量子计算机上求解激发态问题。已在国际顶尖计算数学、应用学科杂志(ACHA, JCTC, SIOPT, SISC, SIMAX等等)发表论文40余篇。主持国家自然科学基金委面上项目、上海市基础研究特区交叉项目等。入选国家高层次海外青年人才计划、上海市高层次海外人才计划。

讲座简介：

An efficient excited state method, named xCDFCI, in the configuration interaction framework, is proposed. xCDFCI extends the unconstrained nonconvex optimization problem in CDFCI to a multicolumn version, for low-lying excited states computation. The optimization problem is addressed via a tailored coordinate descent method. In each iteration, a determinant is selected based on an approximated gradient, and coefficients of all states associated with the selected determinant are updated. A deterministic compression is applied to limit memory usage. We test xCDFCI applied to H2O and N2 molecules under the cc-pVDZ basis set. For both systems, five low-lying excited states in the same symmetry sector are calculated together with the ground state. xCDFCI also produces accurate binding curves of carbon dimer in the cc-pVDZ basis with 10−2 mHa accuracy, where the ground state and four excited states in the same symmetry sector are benchmarked.